Vibrational Frequencies calculated at QCISD/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3251 |
3151 |
4.67 |
|
|
|
| 2 |
A' |
3143 |
3047 |
1.82 |
|
|
|
| 3 |
A' |
2992 |
2900 |
76.16 |
|
|
|
| 4 |
A' |
1516 |
1469 |
7.69 |
|
|
|
| 5 |
A' |
1479 |
1433 |
0.29 |
|
|
|
| 6 |
A' |
1307 |
1266 |
6.73 |
|
|
|
| 7 |
A' |
1114 |
1080 |
16.56 |
|
|
|
| 8 |
A' |
986 |
956 |
2.26 |
|
|
|
| 9 |
A' |
496 |
480 |
9.84 |
|
|
|
| 10 |
A" |
982 |
951 |
0.17 |
|
|
|
| 11 |
A" |
758 |
735 |
51.41 |
|
|
|
| 12 |
A" |
495 |
480 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9259.5 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8974.3 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.